6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H35N9O3 — CID 166899225

About 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899225) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166899225
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CC(N5CCCC5)C4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C29H35N9O3/c1-5-12-36-28(40)22-16-30-29(32-27(22)38(36)25-10-11-26(39)37(33-25)19(2)3)31-20-8-9-23(24(15-20)41-4)35-17-21(18-35)34-13-6-7-14-34/h5,8-11,15-16,19,21H,1,6-7,12-14,17-18H2,2-4H3,(H,30,31,32)
• InChIKey: HRDHWCLKAZWPQL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899225) is 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC(N5CCCC5)C4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HRDHWCLKAZWPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-5-12-36-28(40)22-16-30-29(32-27(22)38(36)25-10-11-26(39)37(33-25)19(2)3)31-20-8-9-23(24(15-20)41-4)35-17-21(18-35)34-13-6-7-14-34/h5,8-11,15-16,19,21H,1,6-7,12-14,17-18H2,2-4H3,(H,30,31,32).

What are the key properties of 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 557.66 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methoxy-4-(3-pyrrolidin-1-ylazetidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166899225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).